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(E)-Dimethomorph

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: (E)-Dimethomorph
IUPAC Name: (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
Molecular Formula: C21H22ClNO4
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
Inchi: 1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
Inchi Key: QNBTYORWCCMPQP-NBVRZTHBSA-N
Cas No: 110488-70-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 2
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 5889665
Zinc: ZINC2382938
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 392.28
Mass (g/mol) 387.124
Molar Refractivity 58.34
Net Charge
HBD 1
HBA 11
Rt Bonds 11
Rings 3
TPSA 176.23
Hetero Atoms 6
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C) 148
Boiling Point (°C@760.00mm Hg) 584.9
Vapor Pressure (mmHg@25.00 °C) 7.300@7.30°C
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 3.648
iLOGP -91.30
XLOGP3 -6.35
WLOGP -7.47
MLOGP -2.55
ESOL Log S 2.45
ESOL Solubility (mg/ml) 112000
ESOL Solubility (mol/l) 285
ESOL Class: esol_class Highly soluble
Ali Log S 3.34
Ali Solubility (mg/ml) 853000
Ali Solubility (mol/l) 2170
Ali Class Highly soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 13300
Silicos-IT Solubility (mol/l) 33.9
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.961
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.045
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0